@MOLECULE 50315047 86 93 1 SMALL USER_CHARGES @ATOM 1 O1 5.4864 5.5482 2.6954 O.2 1 noname -0.2544 2 C1 5.4446 6.7121 3.1494 C.2 1 noname 0.1197 3 N1 4.4649 7.0615 4.1265 N.3 1 noname -0.1327 4 N2 6.3802 7.6940 2.6887 N.3 1 noname -0.1234 5 C2 3.7126 6.1697 4.8421 C.2 1 noname -0.0525 6 C3 7.5315 7.3238 2.0682 C.2 1 noname -0.0025 7 C4 2.4779 6.6364 5.3948 C.2 1 noname -0.0357 8 C5 4.1242 4.8038 5.0491 C.2 1 noname -0.0357 9 C6 8.3251 6.2594 2.6225 C.2 1 noname -0.0216 10 C7 7.8574 7.9775 0.8338 C.2 1 noname -0.0216 11 C8 1.6503 5.7490 6.1249 C.2 1 noname -0.0584 12 C9 3.2952 3.9089 5.7960 C.2 1 noname -0.0584 13 C10 9.4305 5.7857 1.8960 C.2 1 noname -0.0110 14 C11 8.9924 7.5016 0.1149 C.2 1 noname -0.0110 15 C12 2.0429 4.3738 6.3366 C.2 1 noname -0.0308 16 C13 9.7576 6.4048 0.6458 C.2 1 noname -0.0178 17 N3 1.2229 3.5328 7.1032 N.3 1 noname -0.1341 18 C14 10.8994 5.9286 -0.0584 C.2 1 noname 0.0805 19 C15 0.7639 2.2618 6.6087 C.3 1 noname 0.0159 20 C16 0.8274 3.9224 8.4468 C.3 1 noname 0.0159 21 N4 11.3409 6.5579 -1.1933 N.2 1 noname -0.2415 22 N5 11.6358 4.8775 0.4281 N.2 1 noname -0.2415 23 C17 -0.7932 2.1139 6.7309 C.3 1 noname 0.0112 24 C18 -0.7005 3.8611 8.6623 C.3 1 noname 0.0112 25 C19 12.4376 6.1193 -1.8491 C.2 1 noname 0.0975 26 C20 12.7303 4.4355 -0.2247 C.2 1 noname 0.0975 27 N6 -1.4366 3.2276 7.4985 N.3 1 noname -0.3037 28 N7 13.0678 5.0408 -1.3704 N.2 1 noname -0.2284 29 N8 13.1571 6.7563 -2.8143 N.3 1 noname -0.0496 30 N9 13.6814 3.6067 0.2675 N.3 1 noname -0.0496 31 C21 -2.7699 2.8137 7.9323 C.3 1 noname -0.0132 32 C22 13.7164 8.0558 -2.5941 C.3 1 noname 0.0412 33 C23 13.8499 6.0819 -3.8790 C.3 1 noname 0.0412 34 C24 14.5197 4.0234 1.3510 C.3 1 noname 0.0412 35 C25 14.3207 2.5518 -0.4675 C.3 1 noname 0.0412 36 C26 13.4020 8.9459 -3.8519 C.3 1 noname 0.0628 37 C27 15.2044 7.6189 -2.5098 C.3 1 noname -0.0332 38 C28 13.5193 6.8283 -5.2194 C.3 1 noname 0.0628 39 C29 15.2967 6.3221 -3.3715 C.3 1 noname -0.0332 40 C30 15.6470 4.8928 0.6630 C.3 1 noname 0.0628 41 C31 15.0442 2.6717 1.8769 C.3 1 noname -0.0332 42 C32 15.4430 3.2674 -1.3176 C.3 1 noname 0.0628 43 C33 14.9099 1.6986 0.6756 C.3 1 noname -0.0332 44 O2 13.8171 8.2614 -5.0863 O.3 1 noname -0.3780 45 O3 16.2464 4.1964 -0.4961 O.3 1 noname -0.3780 46 H1 4.2865 8.0343 4.3314 H 1 noname 0.1385 47 H2 6.2220 8.6847 2.8057 H 1 noname 0.1385 48 H3 2.1665 7.6721 5.2592 H 1 noname 0.0639 49 H4 5.0681 4.4454 4.6384 H 1 noname 0.0639 50 H5 8.0899 5.8138 3.5890 H 1 noname 0.0639 51 H6 7.2623 8.8082 0.4547 H 1 noname 0.0639 52 H7 0.7088 6.1255 6.5249 H 1 noname 0.0639 53 H8 3.6160 2.8789 5.9522 H 1 noname 0.0639 54 H9 10.0195 4.9587 2.2924 H 1 noname 0.0630 55 H10 9.2717 7.9704 -0.8287 H 1 noname 0.0630 56 H11 1.0156 2.2714 5.5482 H 1 noname 0.0448 57 H12 1.2215 1.5268 7.2708 H 1 noname 0.0448 58 H13 1.2749 3.1729 9.0995 H 1 noname 0.0448 59 H14 1.1231 4.9679 8.5343 H 1 noname 0.0448 60 H15 -1.1977 2.1946 5.7220 H 1 noname 0.0443 61 H16 -0.9793 1.2176 7.3226 H 1 noname 0.0443 62 H17 -0.8648 3.1973 9.5112 H 1 noname 0.0443 63 H18 -1.0470 4.8937 8.7030 H 1 noname 0.0443 64 H19 -2.8101 2.8012 9.0215 H 1 noname 0.0394 65 H20 -3.5108 3.5155 7.5495 H 1 noname 0.0394 66 H21 -2.9831 1.8156 7.5495 H 1 noname 0.0394 67 H22 13.3322 8.5851 -1.7222 H 1 noname 0.0496 68 H23 13.5832 5.0352 -4.0251 H 1 noname 0.0496 69 H24 14.0095 4.5871 2.1320 H 1 noname 0.0496 70 H25 13.6513 1.9791 -1.1095 H 1 noname 0.0496 71 H26 12.3190 9.0437 -3.9265 H 1 noname 0.0583 72 H27 14.0269 9.8370 -3.7921 H 1 noname 0.0583 73 H28 15.8023 8.3873 -3.0000 H 1 noname 0.0284 74 H29 15.4102 7.3459 -1.4748 H 1 noname 0.0284 75 H30 14.2031 6.4587 -5.9835 H 1 noname 0.0583 76 H31 12.4423 6.7684 -5.3767 H 1 noname 0.0583 77 H32 15.5563 5.4975 -2.7077 H 1 noname 0.0284 78 H33 15.9201 6.5406 -4.2386 H 1 noname 0.0284 79 H34 15.1682 5.7782 0.2448 H 1 noname 0.0583 80 H35 16.4607 5.0007 1.3802 H 1 noname 0.0583 81 H36 16.1058 2.7906 2.0934 H 1 noname 0.0284 82 H37 14.3631 2.3341 2.6581 H 1 noname 0.0284 83 H38 16.1447 2.5002 -1.6450 H 1 noname 0.0583 84 H39 14.9440 3.8990 -2.0526 H 1 noname 0.0583 85 H40 14.1691 0.9438 0.9396 H 1 noname 0.0284 86 H41 15.9139 1.3962 0.3780 H 1 noname 0.0284 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 29 32 1 36 29 33 1 37 30 34 1 38 30 35 1 39 32 36 1 40 32 37 1 41 33 38 1 42 33 39 1 43 34 40 1 44 34 41 1 45 35 42 1 46 35 43 1 47 36 44 1 48 37 39 1 49 38 44 1 50 40 45 1 51 41 43 1 52 42 45 1 53 3 46 1 54 4 47 1 55 7 48 1 56 8 49 1 57 9 50 1 58 10 51 1 59 11 52 1 60 12 53 1 61 13 54 1 62 14 55 1 63 19 56 1 64 19 57 1 65 20 58 1 66 20 59 1 67 23 60 1 68 23 61 1 69 24 62 1 70 24 63 1 71 31 64 1 72 31 65 1 73 31 66 1 74 32 67 1 75 33 68 1 76 34 69 1 77 35 70 1 78 36 71 1 79 36 72 1 80 37 73 1 81 37 74 1 82 38 75 1 83 38 76 1 84 39 77 1 85 39 78 1 86 40 79 1 87 40 80 1 88 41 81 1 89 41 82 1 90 42 83 1 91 42 84 1 92 43 85 1 93 43 86 1 @SUBSTRUCTURE 1 noname 1